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peprovy library [106 articles]

最近 peprovy さんのライブラリ .
  • Current methods for site-directed structure generation
    Journal of Computer-Aided Molecular Design, Vol. 8, No. 4. (1994), pp. 467-475.
    by Richard A Lewis, Andrew R Leach
    posted to automated growth ligand by peprovy on 2007-10-11 15:17:49 as read
  • A validation study on the practical use of automated de novo design
    Journal of Computer-Aided Molecular Design, Vol. 16, No. 7. (1 July 2002), pp. 459-478.
    by Martin Stahl, Nikolay P Todorov, Tim James, Harald Mauser, Hans-Joachim Boehm, Philip M Dean
    posted to automated de design generation ligand novo skelgen by peprovy on 2007-10-11 15:12:52 as read
  • Optimizing fragment and scaffold docking by use of molecular interaction fingerprints.
    J Chem Inf Model, Vol. 47, No. 1. (b 2007), pp. 195-207.
    by G Marcou, D Rognan
    posted to fingerprint by peprovy on 2007-10-09 13:56:35 as read along with 4 people BragilMassoud schlauchi massivemayhem sithmein
  • Shapelets: Possibilities and limitations of shape-based virtual screening.
    J Comput Chem (21 May 2007)
    by Ewgenij Proschak, Matthias Rupp, Swetlana Derksen, Gisbert Schneider
    posted to consensus roc screening by peprovy on 2007-08-03 10:49:58 as **
  • Knowledge-based design of target-focused libraries using protein-ligand interaction constraints.
    J Med Chem, Vol. 49, No. 2. (26 January 2006), pp. 490-500.
    by Z Deng, C Chuaqui, J Singh
    posted to design fingerprint library by peprovy on 2007-07-17 10:20:57 as read along with 1 person shuns
  • Lennard-Jones Potential and Dummy Atom Settings to Overcome the AUTODOCK Limitation in Treating Flexible Ring Systems
    J. Chem. Inf. Model. (22 June 2007)
    by S Forli, M Botta
    posted to autodock docking by peprovy on 2007-06-28 10:35:23 as read
  • Library Fingerprints: A Novel Approach to the Screening of Virtual Libraries
    J. Chem. Inf. Model. (27 June 2007)
    by AE Klon, DJ Diller
    posted to docking fingerprints library screening by peprovy on 2007-06-28 10:35:00 as read
  • How Does Consensus Scoring Work for Virtual Library Screening? An Idealized Computer Experiment
    J. Chem. Inf. Model., Vol. 41, No. 5. (24 September 2001), pp. 1422-1426.
    by R Wang, S Wang
    posted to consensus docking scoring by peprovy on 2007-06-11 13:33:27 as read
  • Molecular docking and high-throughput screening for novel inhibitors of protein tyrosine phosphatase-1B.
    J Med Chem, Vol. 45, No. 11. (23 May 2002), pp. 2213-2221.
    by TN Doman, SL McGovern, BJ Witherbee, TP Kasten, R Kurumbail, WC Stallings, DT Connolly, BK Shoichet
    posted to docking ptp1b screening by peprovy on 2007-06-11 13:32:44 as read along with 1 person BragilMassoud
  • Virtual screening workflow development guided by the "receiver operating characteristic" curve approach. Application to high-throughput docking on metabotropic glutamate receptor subtype 4.
    J Med Chem, Vol. 48, No. 7. (7 April 2005), pp. 2534-2547.
    by N Triballeau, F Acher, I Brabet, JP Pin, HO Bertrand
    posted to roc by peprovy on 2007-06-11 13:30:53 as read along with 3 people BragilMassoud nachtalp schlauchi
  • Virtual screening using protein-ligand docking: avoiding artificial enrichment.
    J Chem Inf Comput Sci, Vol. 44, No. 3. (n 2004), pp. 793-806.
    by ML Verdonk, V Berdini, MJ Hartshorn, WT Mooij, CW Murray, RD Taylor, P Watson
    posted to docking enrichment gold by peprovy on 2007-06-05 15:30:44 as read along with 3 people and 2 groups BragilMassoud nachtalp sangeetha Bioinformatics insilicodrug
  • Interaction Profiles of Protein Kinase-Inhibitor Complexes and Their Application to Virtual Screening
    J. Med. Chem., Vol. 48, No. 1. (13 January 2005), pp. 121-133.
    by C Chuaqui, Z Deng, J Singh
    posted to fingerprint profiles by peprovy on 2007-06-01 11:19:46 as read
  • Massive docking of flexible ligands using environmental niches in parallelized genetic algorithms
    Journal of Computational Chemistry, Vol. 22, No. 16. (2001), pp. 1971-1982.
    by Michael Thormann, Miquel Pons
    posted to algorithm docking genetic by peprovy on 2007-05-22 09:40:52 as read along with 1 person and 1 group rsood MuraLab
  • Structure-based discovery of new small molecule inhibitors of low molecular weight protein tyrosine phosphatase
    European Journal of Medicinal Chemistry, Vol. In Press, Corrected Proof
    by David Vidal, Jascha Blobel, Yolanda Perez, Michael Thormann, Miquel Pons
    posted to ga of phosphatase tyrosine validation by peprovy on 2007-05-21 12:17:56 as read
  • A Novel Search Engine for Virtual Screening of Very Large Databases
    J. Chem. Inf. Model., Vol. 46, No. 2. (27 March 2006), pp. 836-843.
    by D Vidal, M Thormann, M Pons
    posted to algorithm autodock evolutionary by peprovy on 2007-05-15 12:08:30 as read
  • Ultrafast de novo docking combining pharmacophores and combinatorics.
    J Comput Aided Mol Des (30 January 2007)
    by Marcus Gastreich, Markus Lilienthal, Hans Briem, Holger Claussen
    posted to chemistry combinatorial docking flexx pharmacophore screening virtual by peprovy on 2007-04-23 11:48:12 as read along with 1 person BragilMassoud
  • TrixX: structure-based molecule indexing for large-scale virtual screening in sublinear time.
    J Comput Aided Mol Des (9 February 2007)
    by Ingo Schellhammer, Matthias Rarey
    posted to de design flexx graph matching novo by peprovy on 2007-03-22 10:33:35 as read along with 2 people and 2 groups BragilMassoud sangeetha Bioinformatics insilicodrug
  • Computer-Assisted Planning of Organic Syntheses: The Second Generation of Programs
    Angewandte Chemie International Edition in English, Vol. 34, No. 23-24. (1996), pp. 2613-2633.
    by Wolf-Dietrich Ihlenfeldt, Johann Gasteiger
    posted to retrosynthesis synthesis by peprovy on 2007-03-19 18:19:29 as read
  • Combinatorial docking and combinatorial chemistry: Design of potent non-peptide thrombin inhibitors
    Journal of Computer-Aided Molecular Design, Vol. V13, No. 1. (1 January 1999), pp. 51-56.
    by Hans-Joachim Bã¶hm, David W Banner, Lutz Weber
    posted to no-tag by peprovy on 2007-01-29 16:54:49 as read
  • A validation study on the practical use of automated de novo design
    Journal of Computer-Aided Molecular Design, Vol. V16, No. 7. (1 July 2002), pp. 459-478.
    by Martin Stahl, Nikolay P Todorov, Tim James, Harald Mauser, Hans-Joachim Boehm, Philip M Dean
    posted to no-tag by peprovy on 2007-01-26 14:15:47 as read
  • A genetic algorithm for structure-based de novo design
    Journal of Computer-Aided Molecular Design, Vol. V15, No. 10. (1 October 2001), pp. 911-933.
    by Scott CH Pegg, Jose J Haresco, Irwin D Kuntz
    posted to genetic docking algorithm by peprovy on 2007-01-24 16:32:16 as read
  • Knowledge-Based Interaction Fingerprint Scoring: A Simple Method for Improving the Effectiveness of Fast Scoring Functions
    J. Chem. Inf. Model., Vol. 46, No. 2. (27 March 2006), pp. 686-698.
    by CP Mpamhanga, B Chen, IM Mclay, P Willett
    posted to sift interaction fingerprint docking by peprovy on 2007-01-24 16:28:53 as read
  • Expanded Interaction Fingerprint Method for Analyzing Ligand Binding Modes in Docking and Structure-Based Drug Design
    J. Chem. Inf. Model., Vol. 44, No. 6. (22 November 2004), pp. 1942-1951.
    by MD Kelly, RL Mancera
    posted to sift interaction fingerprint docking by peprovy on 2007-01-24 16:22:34 as read
  • Structure-guided fragment screening for lead discovery.
    Curr Opin Drug Discov Devel, Vol. 7, No. 4. (July 2004), pp. 404-410.
    by ML Verdonk, MJ Hartshorn
    posted to fragment docking by peprovy on 2007-01-24 16:18:36 as read
  • Flux (1): A Virtual Synthesis Scheme for Fragment-Based de Novo Design
    J. Chem. Inf. Model., Vol. 46, No. 2. (27 March 2006), pp. 699-707.
    by U Fechner, G Schneider
    posted to synthesis smirks rules novo design de by peprovy on 2007-01-23 13:39:50 as read
  • A fast and efficient method to generate biologically relevant conformations
    Journal of Computer-Aided Molecular Design, Vol. V8, No. 5. (1 October 1994), pp. 583-606.
    by Gerhard Klebe, Thomas Mietzner
    posted to csd mimumba torso by peprovy on 2006-11-07 11:00:23 as read
  • Combinatorial computational method gives new picomolar ligands for a known enzyme
    PNAS, Vol. 99, No. 3. (5 February 2002), pp. 1270-1273.
    by Bartosz A Grzybowski, Alexey V Ishchenko, Chu-Young Kim, George Topalov, Robert Chapman, David W Christianson, George M Whitesides, Eugene I Shakhnovich
    posted to no-tag by peprovy on 2006-10-23 15:13:40 as read
  • PMF Scoring Revisited.
    J Med Chem, Vol. 49, No. 20. (5 October 2006), pp. 5895-5902.
    by I Muegge
    posted to docking function scoring by peprovy on 2006-10-12 14:23:34 as read along with 2 people ucbcjbm BragilMassoud
  • Docking ligands onto binding site representations derived from proteins built by homology modelling.
    J Mol Biol, Vol. 307, No. 1. (16 March 2001), pp. 407-427.
    by A Schafferhans, G Klebe
    posted to flexibility protein by peprovy on 2006-10-07 13:23:15 as read
  • Protein flexibility predictions using graph theory
    Proteins: Structure, Function, and Genetics, Vol. 44, No. 2. (29 May 2001), pp. 150-165.
    by Donald J Jacobs, AJ Rader, Leslie A Kuhn, MF Thorpe
    posted to flexibility protein by peprovy on 2006-10-07 13:22:27 as read along with 4 people and 2 groups ana aqeel smenor LamBras structural_bioinformatics Bioinformatics
  • Protein flexibility and drug design: how to hit a moving target.
    Curr Opin Chem Biol, Vol. 6, No. 4. (August 2002), pp. 447-452.
    by HA Carlson
    posted to flexibility protein by peprovy on 2006-10-07 12:46:42 as read along with 3 people apaydin aqeel blackbart
  • Comparative evaluation of 11 scoring functions for molecular docking.
    J Med Chem, Vol. 46, No. 12. (5 June 2003), pp. 2287-2303.
    by R Wang, Y Lu, S Wang
    posted to comparison function scoring by peprovy on 2006-09-20 13:56:57 as read along with 3 people dgruiz P2324548 schlauchi
  • Focused Combinatorial Library Design Based on Structural Diversity, Druglikeness and Binding Affinity Score
    J. Comb. Chem, Vol. 7, No. 3. (9 May 2005), pp. 398-406.
    by G Chen, S Zheng, X Luo, J Shen, W Zhu, H Liu, C Gui, J Zhang, M Zheng, CM Puah, K Chen, H Jiang
    posted to design ga library targeted by peprovy on 2006-09-20 13:15:37 as read
  • Fully Automated Flexible Docking of Ligands into Flexible Synthetic Receptors Using Forward and Inverse Docking Strategies
    J. Chem. Inf. Model., Vol. 46, No. 2. (27 March 2006), pp. 903-911.
    by A Kamper, J Apostolakis, M Rarey, CM Marian, T Lengauer
    posted to docking flexible by peprovy on 2006-09-18 19:55:00 as read along with 1 person apostola
  • Protein-ligand docking: Current status and future challenges.
    Proteins (21 July 2006)
    by Sérgio Filipe F Sousa, Pedro Alexandrino A Fernandes, Maria João J Ramos
    posted to no-tag by peprovy on 2006-09-05 12:17:48 as read along with 8 people and 2 groups BragilMassoud yongzhao kazemi sergio_fms carlescorbi robert boris_aguilar qaiser_fatmi TSRI_MGL group
  • Automated docking to multiple target structures: Incorporation of protein mobility and structural water heterogeneity in AutoDock
    Proteins: Structure, Function, and Genetics, Vol. 46, No. 1. (15 November 2001), pp. 34-40.
    by Fredrik österberg, Garrett M Morris, Michel F Sanner, Arthur J Olson, David S Goodsell
    posted to no-tag by peprovy on 2006-09-05 12:16:35 as read along with 1 person and 1 group yongzhao TSRI_MGL
  • Assessing the Scaffold Diversity of Screening Libraries
    J. Chem. Inf. Model., Vol. 46, No. 2. (27 March 2006), pp. 512-524.
    by M Krier, G Bret, D Rognan
    posted to available commerical database databases mcs on scaffold by peprovy on 2006-09-04 18:21:00 as read along with 1 person sithmein
  • Similarity Searching Using Reduced Graphs
    J. Chem. Inf. Model., Vol. 43, No. 2. (24 March 2003), pp. 338-345.
    by VJ Gillet, P Willett, J Bradshaw
    posted to no-tag by peprovy on 2006-08-30 18:28:01 as read along with 3 people nachtalp apostola superpyrin
  • Structural Unit Analysis Identifies Lead Series and Facilitates Scaffold Hopping in Combinatorial Chemistry
    J. Chem. Inf. Model., Vol. 46, No. 3. (22 May 2006), pp. 1188-1193.
    by PRN Wolohan, LB Akella, RJ Dorfman, PG Nell, SM Mundt, RD Clark
    posted to no-tag by peprovy on 2006-08-30 18:26:37 as read
  • Fragment-based lead discovery.
    Nat Rev Drug Discov, Vol. 3, No. 8. (August 2004), pp. 660-672.
    by DC Rees, M Congreve, CW Murray, R Carr
    posted to based docking fragment by peprovy on 2006-08-16 10:29:48 as read along with 1 person massivemayhem
  • The measurement of molecular diversity: a three-dimensional approach.
    J Comput Aided Mol Des, Vol. 10, No. 6. (December 1996), pp. 501-512.
    by D Chapman
    posted to conformational design library maxmin sampling selection similarity by peprovy on 2006-08-16 08:16:44 as read along with 1 person scis0000001
  • A genetic algorithm for structure-based de novo design.
    J Comput Aided Mol Des, Vol. 15, No. 10. (October 2001), pp. 911-933.
    by SC Pegg, JJ Haresco, ID Kuntz
    posted to algorithm design docking fitness genetic library smiles by peprovy on 2006-08-15 16:44:27 as read
  • Construction of a virtual combinatorial library using SMILES strings to discover potential structure-diverse PPAR modulators.
    Eur J Med Chem, Vol. 40, No. 7. (July 2005), pp. 632-640.
    by C Liao, B Liu, L Shi, J Zhou, XP Lu
    posted to combinatorial docking library smiles by peprovy on 2006-08-14 10:17:29 as read along with 1 person modeling
  • A pseudo-ligand approach to virtual screening.
    Comb Chem High Throughput Screen, Vol. 9, No. 5. (June 2006), pp. 359-364.
    by A Schüller, U Fechner, S Renner, L Franke, L Weber, G Schneider
    posted to no-tag by peprovy on 2006-08-02 08:57:37 as read
  • An Efficient Implementation of Distance-Based Diversity Measures Based on <i>k</i>-<i>d</i> Trees
    J. Chem. Inf. Model., Vol. 39, No. 1. (25 January 1999), pp. 51-58.
    by DK Agrafiotis, VS Lobanov
    posted to no-tag by peprovy on 2006-08-02 07:57:26 as read along with 1 person usr
  • Database Clustering with a Combination of Fingerprint and Maximum Common Substructure Methods
    J. Chem. Inf. Model., Vol. 45, No. 3. (23 May 2005), pp. 542-548.
    by M Stahl, H Mauser
    posted to no-tag by peprovy on 2006-07-26 09:05:46 as read
  • ENPDA: an evolutionary structure-based de novo peptide design algorithm
    Journal of Computer-Aided Molecular Design, Vol. 19, No. 8. (August 2005), pp. 585-601.
    by Ignasi Belda, Sergio Madurga, Xavier Llora, Marc Martinell, Teresa Tarrago, Mireia Piqueras, Ernesto Nicolas, Ernest Giralt
    posted to no-tag by peprovy on 2006-07-10 15:18:15 as read
  • CAVEAT: A program to facilitate the design of organic molecules
    Journal of Computer-Aided Molecular Design, Vol. 8, No. 1. (February 1994), pp. 51-66.
    by Georges Lauri, Paul A Bartlett
    posted to no-tag by peprovy on 2006-06-23 09:20:54 as read
  • Characterising the geometric diversity of functional groups in chemical databases
    Journal of Computer-Aided Molecular Design, Vol. 9, No. 5. (October 1995), pp. 417-424.
    by Susan M Boyd, Martin Beverley, Leif Norskov, Roderick E Hubbard
    posted to csd diversity geometric vector by peprovy on 2006-06-23 09:20:04 as read
  • A genetic algorithm for the automated generation of small organic molecules: Drug design using an evolutionary algorithm
    Journal of Computer-Aided Molecular Design, Vol. 14, No. 5. (July 2000), pp. 449-466.
    by Dominique Douguet, Etienne Thoreau, Gã©rard Grassy
    posted to no-tag by peprovy on 2006-06-23 08:44:54 as read
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